{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2011:HO6M45XE6VUQ4QDH3DARNM6ADQ","short_pith_number":"pith:HO6M45XE","canonical_record":{"source":{"id":"1105.6171","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2011-05-31T06:43:36Z","cross_cats_sorted":["physics.atm-clus","physics.chem-ph"],"title_canon_sha256":"102c626da92e48218500eab200708a77ed69537ead08d3fc149ff3473f037fba","abstract_canon_sha256":"5d44bc1552339905be579c5936bc6848c70921fb1c7b628fd20a49cd2f742b91"},"schema_version":"1.0"},"canonical_sha256":"3bbcce76e4f5690e4067d8c116b3c01c1a262db1749209fab03a8438546104b1","source":{"kind":"arxiv","id":"1105.6171","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1105.6171","created_at":"2026-05-18T02:01:45Z"},{"alias_kind":"arxiv_version","alias_value":"1105.6171v1","created_at":"2026-05-18T02:01:45Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1105.6171","created_at":"2026-05-18T02:01:45Z"},{"alias_kind":"pith_short_12","alias_value":"HO6M45XE6VUQ","created_at":"2026-05-18T12:26:30Z"},{"alias_kind":"pith_short_16","alias_value":"HO6M45XE6VUQ4QDH","created_at":"2026-05-18T12:26:30Z"},{"alias_kind":"pith_short_8","alias_value":"HO6M45XE","created_at":"2026-05-18T12:26:30Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2011:HO6M45XE6VUQ4QDH3DARNM6ADQ","target":"record","payload":{"canonical_record":{"source":{"id":"1105.6171","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2011-05-31T06:43:36Z","cross_cats_sorted":["physics.atm-clus","physics.chem-ph"],"title_canon_sha256":"102c626da92e48218500eab200708a77ed69537ead08d3fc149ff3473f037fba","abstract_canon_sha256":"5d44bc1552339905be579c5936bc6848c70921fb1c7b628fd20a49cd2f742b91"},"schema_version":"1.0"},"canonical_sha256":"3bbcce76e4f5690e4067d8c116b3c01c1a262db1749209fab03a8438546104b1","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T02:01:45.780218Z","signature_b64":"7TSFViHJQGrB6YdGt0mB9bTGBuMq/xEkhUT49KnP1Hi47srnuqJ1xzYq7o1nE18Dkd0Qo/FM9PeSOU5DcAwFDw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"3bbcce76e4f5690e4067d8c116b3c01c1a262db1749209fab03a8438546104b1","last_reissued_at":"2026-05-18T02:01:45.779708Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T02:01:45.779708Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1105.6171","source_version":1,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:01:45Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"nmYu7LNmlkKlq/q6KvrkHFms3aArNyaJaJM4k3JpecGjlXyJmV6PdFK+X4VIzHydgb0U1eWQJdYEHGmGCwhKCg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-11T08:51:05.707826Z"},"content_sha256":"e2be86bb2a6e735f5d695d35665457edf4319c7f05d19e08bf5aa45561d954ee","schema_version":"1.0","event_id":"sha256:e2be86bb2a6e735f5d695d35665457edf4319c7f05d19e08bf5aa45561d954ee"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2011:HO6M45XE6VUQ4QDH3DARNM6ADQ","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.atm-clus","physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Chunping Hu, Kazuyuki Watanabe, Osamu Sugino","submitted_at":"2011-05-31T06:43:36Z","abstract_excerpt":"For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is required. Here we propose a method to efficiently calculate second-order NAC from time-dependent density functional theory (TDDFT), on the basis of the Casida ansatz adapted for the computation of first-order NAC, which has been justified in our previous work and can be shown to be valid for calculating second-order NAC between ground state and singly excited states within the Tamm-Dancoff approximation. Test calculations o"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1105.6171","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:01:45Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"DEYUud0ei+Css86UPd1fNELBOQApUx8YXhOtT6GOoqWSrJp3Wh4qkpMX+RtHegw4+m7tD19/AjB61S5Pw3WmDw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-11T08:51:05.708575Z"},"content_sha256":"999a5736c0e6eda8c4a43d3235b25e2e384e79c51ddd593cbcd9491a491e72aa","schema_version":"1.0","event_id":"sha256:999a5736c0e6eda8c4a43d3235b25e2e384e79c51ddd593cbcd9491a491e72aa"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ/bundle.json","state_url":"https://pith.science/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-06-11T08:51:05Z","links":{"resolver":"https://pith.science/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ","bundle":"https://pith.science/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ/bundle.json","state":"https://pith.science/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ/state.json","well_known_bundle":"https://pith.science/.well-known/pith/HO6M45XE6VUQ4QDH3DARNM6ADQ/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2011:HO6M45XE6VUQ4QDH3DARNM6ADQ","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"5d44bc1552339905be579c5936bc6848c70921fb1c7b628fd20a49cd2f742b91","cross_cats_sorted":["physics.atm-clus","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2011-05-31T06:43:36Z","title_canon_sha256":"102c626da92e48218500eab200708a77ed69537ead08d3fc149ff3473f037fba"},"schema_version":"1.0","source":{"id":"1105.6171","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1105.6171","created_at":"2026-05-18T02:01:45Z"},{"alias_kind":"arxiv_version","alias_value":"1105.6171v1","created_at":"2026-05-18T02:01:45Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1105.6171","created_at":"2026-05-18T02:01:45Z"},{"alias_kind":"pith_short_12","alias_value":"HO6M45XE6VUQ","created_at":"2026-05-18T12:26:30Z"},{"alias_kind":"pith_short_16","alias_value":"HO6M45XE6VUQ4QDH","created_at":"2026-05-18T12:26:30Z"},{"alias_kind":"pith_short_8","alias_value":"HO6M45XE","created_at":"2026-05-18T12:26:30Z"}],"graph_snapshots":[{"event_id":"sha256:999a5736c0e6eda8c4a43d3235b25e2e384e79c51ddd593cbcd9491a491e72aa","target":"graph","created_at":"2026-05-18T02:01:45Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"paper":{"abstract_excerpt":"For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is required. Here we propose a method to efficiently calculate second-order NAC from time-dependent density functional theory (TDDFT), on the basis of the Casida ansatz adapted for the computation of first-order NAC, which has been justified in our previous work and can be shown to be valid for calculating second-order NAC between ground state and singly excited states within the Tamm-Dancoff approximation. Test calculations o","authors_text":"Chunping Hu, Kazuyuki Watanabe, Osamu Sugino","cross_cats":["physics.atm-clus","physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2011-05-31T06:43:36Z","title":"Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1105.6171","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:e2be86bb2a6e735f5d695d35665457edf4319c7f05d19e08bf5aa45561d954ee","target":"record","created_at":"2026-05-18T02:01:45Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"5d44bc1552339905be579c5936bc6848c70921fb1c7b628fd20a49cd2f742b91","cross_cats_sorted":["physics.atm-clus","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2011-05-31T06:43:36Z","title_canon_sha256":"102c626da92e48218500eab200708a77ed69537ead08d3fc149ff3473f037fba"},"schema_version":"1.0","source":{"id":"1105.6171","kind":"arxiv","version":1}},"canonical_sha256":"3bbcce76e4f5690e4067d8c116b3c01c1a262db1749209fab03a8438546104b1","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"3bbcce76e4f5690e4067d8c116b3c01c1a262db1749209fab03a8438546104b1","first_computed_at":"2026-05-18T02:01:45.779708Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T02:01:45.779708Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"7TSFViHJQGrB6YdGt0mB9bTGBuMq/xEkhUT49KnP1Hi47srnuqJ1xzYq7o1nE18Dkd0Qo/FM9PeSOU5DcAwFDw==","signature_status":"signed_v1","signed_at":"2026-05-18T02:01:45.780218Z","signed_message":"canonical_sha256_bytes"},"source_id":"1105.6171","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:e2be86bb2a6e735f5d695d35665457edf4319c7f05d19e08bf5aa45561d954ee","sha256:999a5736c0e6eda8c4a43d3235b25e2e384e79c51ddd593cbcd9491a491e72aa"],"state_sha256":"5fb2fe34cb99e9bf2b9c327421a96c882e59fc420e9ac85750319f01f3e59d93"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"SW+v7uvmTxCCwFVcNBcMErnXlJHB/c+QZxi3EH8Pu8gezYk7jzcLlMO85aTnwepcGRWjsc5uztkBKZU/5+SaBw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-11T08:51:05.712794Z","bundle_sha256":"7c95828ff78dd769b7abcf75dd987814e1c29cc4848d00bce0c16d1d5d3b9649"}}